2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid

• ChemBase ID: 200759
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NC(C(=O)O)CCC
• InChI: InChI=1S/C21H27NO6/c1-4-6-8-14-11-19(24)28-20-13(3)17(10-9-15(14)20)27-12-18(23)22-16(7-5-2)21(25)26/h9-11,16H,4-8,12H2,1-3H3,(H,22,23)(H,25,26)
• InChIKey: ZDFKYSTVJHUZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}pentanoic acid
• IUPAC Traditional name: 2-{2-[(4-butyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164256669
• PubChem CID: 5149838

CALCULATED PROPERTIES

• Acid pKa: 3.4654124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6558647
• LogD (pH = 7.4): 0.29533553
• Log P: 3.6807656
• Molar Refractivity: 103.645 cm^3
• Polarizability: 40.161728 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds